Acetic Acid → N-(2-(2-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)ethoxy)ethyl)-3-pyrrolidineacetic acid methyl ester

HRID 2145966Notes

Reaction equation

HRID 2145966 reaction equation
[C:22]([OH:23])(=[O:24])[CH3:25].[C:36](=[O:37])([O-:38])[O-:39].[C:44]([OH:45])(=[O:46])[CH:47]([CH:48]([C:49]([OH:50])=[O:51])[OH:52])[OH:53].[CH2:68]1[O:69][CH2:70][CH2:71][CH2:72]1.[CH3:54][C:55]([CH2:56][CH:57]([CH3:58])[CH3:59])=[O:60].[CH3:61][CH2:62][O:63][C:64](=[O:65])[CH3:66].[CH3:73][CH2:74][CH2:75][CH2:76][CH2:77][CH2:78][CH3:79].[I-:43].[K+:40].[K+:41].[K+:42].[NH:26]1[CH2:27][CH:28]([CH2:31][C:32](=[O:33])[O:34][CH3:35])[CH2:29][CH2:30]1.[OH2:67].[cH:1]1[cH:2][cH:3][cH:4][c:5]2[c:11]1[CH2:10][CH2:9][c:8]1[c:7]([cH:15][cH:14][cH:13][cH:12]1)[N:6]2[CH2:16][CH2:17][O:18][CH2:19][CH2:20][Cl:21]>>[cH:1]1[cH:2][cH:3][cH:4][c:5]2[c:11]1[CH2:10][CH2:9][c:8]1[c:7]([cH:15][cH:14][cH:13][cH:12]1)[N:6]2[CH2:16][CH2:17][O:18][CH2:19][CH2:20][N:26]1[CH2:27][CH:28]([CH2:31][C:32](=[O:33])[O:34][CH3:35])[CH2:29][CH2:30]1

Participants

13

Reactant 12

HCID 176Acetic AcidHCID 813Potassium Cation3×HCID 8752,3-Dihydroxybutanedioic AcidHCID 962WaterHCID 7909Methyl Isobutyl KetoneHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 8900HeptaneHCID 19660Carbonate IonHCID 30165Iodide IonHCID 108811672-chloro-1-(2-(10,11-dihydro-5H-dibenz[b,f]-azepin-5-yl)ethoxy)ethaneHCID 13424175Methyl 2-(pyrrolidin-3-yl)acetate

Product 1

HCID 67710487N-(2-(2-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)ethoxy)ethyl)-3-pyrrolidineacetic acid methyl ester

Sources & evidence

ORD record
ord-797ca1ba5753429bb9ec44293a77295a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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